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	hartrees
Energy at 0K	-475.329609
Energy at 298.15K
HF Energy	-475.329609
Nuclear repulsion energy	78.752712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3186	3042	29.60	190.14	0.13	0.23
2	A₁	1854	1770	428.70	23.54	0.19	0.33
3	A₁	1375	1313	1.01	16.62	0.62	0.76
4	A₁	874	835	16.76	33.06	0.21	0.35
5	B₁	726	693	106.92	5.69	0.75	0.86
6	B₁	429	409	7.36	0.02	0.75	0.86
7	B₂	3274	3126	6.23	102.01	0.75	0.86
8	B₂	931	889	0.06	0.29	0.75	0.86
9	B₂	362	345	3.20	0.28	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.756
C2	0.000	-0.446
S3	0.000	1.114
H4	0.935	-2.308
H5	-0.935	-2.308

	C1	C2	S3	H4	H5
C1		1.3095	2.8701	1.0858	1.0858
C2	1.3095		1.5606	2.0831	2.0831
S3	2.8701	1.5606		3.5475	3.5475
H4	1.0858	2.0831	3.5475		1.8700
H5	1.0858	2.0831	3.5475	1.8700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.555
C2	C1	H5	120.555		H4	C1	H5	118.891

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.010
2	C	-0.144
3	S	-0.264
4	H	0.199
5	H	0.199

	x	y	z	Total
	0.000	0.000	-1.230	1.230
CHELPG
AIM
ESP

<r²>	67.114
(<r²>)^1/2	8.192

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)